Phthalic acid, di-n-nonyl ester (Predicted)

Basic Info

FADB-China IDP1240
Molecular NamePhthalic acid, di-n-nonyl ester
Basis for prediction DEHP
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5631
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9172
Similarity (based on MCS)0.7059
2D StructureNo image
SMILESCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCC
CFM-ID 3.0 (Copy SMILES to the website's input box)URL Link
Update DateJul 30, 2019 14:16

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9455
Human Intestinal AbsorptionHIA+0.9770
Caco-2 PermeabilityCaco2+0.7002
P-glycoprotein SubstrateSubstrate0.5000
P-glycoprotein InhibitorNon-inhibitor0.7542
Non-inhibitor0.8654
Renal Organic Cation TransporterNon-inhibitor0.8266
Distribution
Subcellular localizationMitochondria0.8914
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8622
CYP450 2D6 SubstrateNon-substrate0.8757
CYP450 3A4 SubstrateNon-substrate0.5960
CYP450 1A2 InhibitorNon-inhibitor0.6448
CYP450 2C9 InhibitorNon-inhibitor0.8318
CYP450 2D6 InhibitorNon-inhibitor0.8275
CYP450 2C19 InhibitorNon-inhibitor0.6765
CYP450 3A4 InhibitorNon-inhibitor0.8309
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6788
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8980
Non-inhibitor0.7517
AMES ToxicityNon AMES toxic0.9504
CarcinogensNon-carcinogens0.7741
Fish ToxicityHigh FHMT0.9924
Tetrahymena Pyriformis ToxicityHigh TPT0.9999
Honey Bee ToxicityHigh HBT0.5227
BiodegradationReady biodegradable0.7764
Acute Oral ToxicityIV0.6802
Carcinogenicity (Three-class)Warning0.5091

ADMET -- Regression

Model Value Unit
Aqueous solubility-5.7280LogS
Caco-2 Permeability0.9491LogPapp, cm/s
Rat Acute Toxicity1.0217LD50, mol/kg
Fish Toxicity0.0302pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.8389pIGC50, ug/L

References

TitleData Sources
Source HPV EPA Chemicals, National Health Commission of the People's Republic of China, OpenFoodTox, ToxCast & Tox21 Chemicals
PubChem LinkURL Link